Abstract
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•Novel antipyrine-based ligands were used to synthesize their Cr(III) complexes.•The new complexes were structurally elucidated by analytical, spectral and modeling tools.•The cytotoxicity and genotoxicity were tested for the new compounds.•In silico ways were used to confirm the practical results.
Two antipyrine-based ligands were prepared and characterized to synthesize such new Cr(III) complexes; [Cr(OAc)(CA)].(OAc).2H2O and [Cr(OAc)(AOB)].(OAc).H2O. The formulae of such complexes were elucidated from elemental, IR, UV–Vis, Mass, thermogravimetric (TGA), XRD, SEM, and EDX analysis. Both of the ligands coordinated as a neutral bidentate towards the Cr(III) ion through (C = O)1 and (C = O)amide groups. The ligand field transitions within the two complexes were assigned to 4A2g(F)→4T1g (F)(υ3) and 4A2g(F)→4T2g(F)(υ2) types. The octahedral geometry was suggested for the two complexes and further optimized by an advanced quantum-based program (Gaussian 09) under 6-31G* basis set. The high nucleophilic feature recorded for O(6) and O(8) donors supports their priority in coordination with chromium ion. The calculated reactivity indexes assert on the favorable bioactivity of [Cr(OAc)(CA)].(OAc).2H2O complex. Regarding liver (HepG-2) and prostate (PC3) cancer cells, interestingly this complex showed so high cytotoxicity which exceeds the standard drug (5-FU). In addition, the genomic action recorded for such complex by agarose-gel electrophoresis, indicating its effective impact on pathogen growth. For verification, we examined the studied compounds in-silico towards 1jnx and 7jx9 proteins of DNA-polymerase enzyme and liver cancer cell, respectively. According to docking criteria, we expect an excellent inhibiting role of [Cr(OAc)(CA)].(OAc).2H2O complex against DNA-polymerase enzyme. While, the excellent inhibiting role of [Cr(OAc)(AOB)]. (OAc).H2O complex was expected versus liver cancer cells. This outcomes coincide with the practical results obtained, indicating the high credibility of silico tools used in this investigation.